N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H27F2N7O3 — CID 146559245

IUPACN-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@@H]3CCOC[C@@H]3OC)c3ncccc23)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIInChI=1S/C25H27F2N7O3/c1-28-21-10-17(31-23-15(11-30-34(21)23)24(35)32-20-5-7-25(20,26)27)16-12-33(22-14(16)4-3-8-29-22)18-6-9-37-13-19(18)36-2/h3-4,8,10-12,18-20,28H,5-7,9,13H2,1-2H3,(H,32,35)/t18-,19+,20+/m1/s1
InChIKeyRARWLXWUQUIDIN-AABGKKOBSA-N
MW511.53 g/mol
LogP3.29
Rot. Bonds6

About N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146559245) has the molecular formula C25H27F2N7O3 and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146559245
Molecular FormulaC25H27F2N7O3
Molecular Weight511.53 g/mol
Exact Mass511.21
IUPAC NameN-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@@H]3CCOC[C@@H]3OC)c3ncccc23)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIInChI=1S/C25H27F2N7O3/c1-28-21-10-17(31-23-15(11-30-34(21)23)24(35)32-20-5-7-25(20,26)27)16-12-33(22-14(16)4-3-8-29-22)18-6-9-37-13-19(18)36-2/h3-4,8,10-12,18-20,28H,5-7,9,13H2,1-2H3,(H,32,35)/t18-,19+,20+/m1/s1
InChIKeyRARWLXWUQUIDIN-AABGKKOBSA-N
XLogP3.29
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146559245) is N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@@H]3CCOC[C@@H]3OC)c3ncccc23)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12.
What is the InChIKey of N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RARWLXWUQUIDIN-AABGKKOBSA-N. The full InChI is InChI=1S/C25H27F2N7O3/c1-28-21-10-17(31-23-15(11-30-34(21)23)24(35)32-20-5-7-25(20,26)27)16-12-33(22-14(16)4-3-8-29-22)18-6-9-37-13-19(18)36-2/h3-4,8,10-12,18-20,28H,5-7,9,13H2,1-2H3,(H,32,35)/t18-,19+,20+/m1/s1.
What are the key properties of N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146559245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).